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All results from a given calculation for ONONO (Nitrosyl nitrite)

using model chemistry: B3PW91/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/3-21G*
 hartrees
Energy at 0K-332.953214
Energy at 298.15K-332.955056
HF Energy-332.953214
Nuclear repulsion energy152.705460
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B3PW91/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1541 1478 0.19      
2 A1 996 955 42.78      
3 A1 427 410 0.09      
4 A1 206 198 0.25      
5 A2 208 199 0.00      
6 B1 117 112 0.02      
7 B2 1478 1418 340.12      
8 B2 635 609 80.19      
9 B2 619 594 669.58      

Unscaled Zero Point Vibrational Energy (zpe) 3113.0 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 2986.7 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B3PW91/3-21G*
ABC
1.47671 0.08469 0.08010

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.529
N2 0.000 1.200 -0.472
N3 0.000 -1.200 -0.472
O4 0.000 2.228 0.148
O5 0.000 -2.228 0.148

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.56251.56252.26002.2600
N21.56252.39931.20033.4828
N31.56252.39933.48281.2003
O42.26001.20033.48284.4552
O52.26003.48281.20034.4552

picture of Nitrosyl nitrite state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 O4 109.070 O1 N3 O5 109.070
N2 O1 N3 100.309
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.246      
2 N 0.338      
3 N 0.338      
4 O -0.215      
5 O -0.215      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -0.627 0.627
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.048 0.000 0.000
y 0.000 -28.177 0.000
z 0.000 0.000 -27.564
Traceless
 xyz
x 3.823 0.000 0.000
y 0.000 -2.372 0.000
z 0.000 0.000 -1.451
Polar
3z2-r2-2.902
x2-y24.129
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.150 0.000 0.000
y 0.000 7.934 0.000
z 0.000 0.000 2.085


<r2> (average value of r2) Å2
<r2> 121.863
(<r2>)1/2 11.039